! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -2.0489196218  -0.9623061032   1.0189286006
O   -0.8429627265   1.6073132622   0.4606505939
O   -1.5924621402  -0.5098166037   2.3174745355
O   -2.9331295154  -2.1068705149   0.9439505834
O   -2.1530423217   3.4883039832   2.3432485158
O   -1.6488920679  -1.8344765530  -1.7683948935
O    5.0996443696  -1.7667553979  -2.3689772416
O    3.4340341111  -0.8377775942   1.6953961612
N   -0.6365647106  -1.3064234620   0.1923553827
N    0.6029981189  -1.7753705661  -1.7235563257
N    2.0175999008  -1.2719389208   0.0471535962
N    2.8426056705  -1.7820014299  -2.0975355758
N    4.3383042853  -1.3053543004  -0.3392915705
C   -2.7768435282   0.3573875462   0.1079347770
C   -2.0894716918   1.5694815169  -0.0223595890
C   -4.0422643318   0.1777885118  -0.4361116673
C   -2.7075582019   2.6058161316  -0.7178947337
C   -0.2701436829   2.8223789016   0.9312958617
C   -4.6510842689   1.2215304444  -1.1065789210
C   -3.9753021878   2.4276457037  -1.2437788394
C   -0.7830557344   3.1800746889   2.3102701708
C   -0.6392290685  -1.6513934312  -1.1269206912
C    1.8598997957  -1.5992245041  -1.2220153886
C   -2.4562717584   4.8039100663   1.9507677021
C    4.0512146756  -1.6175725330  -1.5985112110
C    3.2860960032  -1.1450548849   0.4318198437
C    4.9046219377  -2.0945431944  -3.7448073483
C    4.7559694503  -0.7068958453   2.2195673725
H   -4.5512743700  -0.7698847019  -0.3325755536
H   -2.2049539760   3.5507468354  -0.8669614028
H    0.2595525875  -1.1103401847   0.6531597812
H   -0.3988429311   3.6343420983   0.2108147080
H    0.8004835479   2.6280932442   0.9972827863
H   -5.6381079564   1.0925168934  -1.5277009566
H   -4.4380940318   3.2461705978  -1.7792367198
H   -0.6310890753   2.3275455454   2.9758375846
H   -0.1712190479   4.0074492055   2.6955294724
H    0.5639986573  -2.0303595906  -2.7022026678
H   -3.5404334395   4.9139454665   1.9652447627
H   -2.0253065485   5.5425196589   2.6371053274
H   -2.1112911213   5.0499779548   0.9400977835
H    5.9015204016  -2.1703204216  -4.1700152866
H    4.3483271389  -1.3157035869  -4.2655849035
H    4.3893627686  -3.0474368714  -3.8604826318
H    5.3031700555   0.0970832430   1.7285508853
H    5.3158653446  -1.6367016588   2.1249548848
H    4.6292875028  -0.4678032377   3.2716990425
*